[(2E,3S,4R,5R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-yl] acetate

C16H17ClO4 — CID 100959959

IUPAC[(2E,3S,4R,5R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-yl] acetate
SMILESCC#CC#C/C=C1/O[C@]2(CCCCO2)[C@@H](OC(C)=O)[C@@H]1Cl
InChIInChI=1S/C16H17ClO4/c1-3-4-5-6-9-13-14(17)15(20-12(2)18)16(21-13)10-7-8-11-19-16/h9,14-15H,7-8,10-11H2,1-2H3/b13-9+/t14-,15+,16-/m1/s1
InChIKeyWJJDHOCFRBZRNO-KDUGFSLASA-N
MW308.76 g/mol
LogP2.36
Rot. Bonds1

About [(2E,3S,4R,5R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-yl] acetate

[(2E,3S,4R,5R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-yl] acetate (PubChem CID 100959959) has the molecular formula C16H17ClO4 and a molecular weight of 308.76 g/mol. Its IUPAC name is [(2E,3S,4R,5R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-yl] acetate.

Molecular Properties

Compound Name[(2E,3S,4R,5R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-yl] acetate
PubChem CID100959959
Molecular FormulaC16H17ClO4
Molecular Weight308.76 g/mol
Exact Mass308.08
IUPAC Name[(2E,3S,4R,5R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-yl] acetate
SMILESCC#CC#C/C=C1/O[C@]2(CCCCO2)[C@@H](OC(C)=O)[C@@H]1Cl
InChIInChI=1S/C16H17ClO4/c1-3-4-5-6-9-13-14(17)15(20-12(2)18)16(21-13)10-7-8-11-19-16/h9,14-15H,7-8,10-11H2,1-2H3/b13-9+/t14-,15+,16-/m1/s1
InChIKeyWJJDHOCFRBZRNO-KDUGFSLASA-N
XLogP2.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,3S,4R,5R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-yl] acetate?
The IUPAC name of [(2E,3S,4R,5R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-yl] acetate (CID 100959959) is [(2E,3S,4R,5R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-yl] acetate.
What is the SMILES notation for [(2E,3S,4R,5R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-yl] acetate?
The canonical SMILES for [(2E,3S,4R,5R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-yl] acetate is CC#CC#C/C=C1/O[C@]2(CCCCO2)[C@@H](OC(C)=O)[C@@H]1Cl.
What is the InChIKey of [(2E,3S,4R,5R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-yl] acetate?
The InChIKey is WJJDHOCFRBZRNO-KDUGFSLASA-N. The full InChI is InChI=1S/C16H17ClO4/c1-3-4-5-6-9-13-14(17)15(20-12(2)18)16(21-13)10-7-8-11-19-16/h9,14-15H,7-8,10-11H2,1-2H3/b13-9+/t14-,15+,16-/m1/s1.
What are the key properties of [(2E,3S,4R,5R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-yl] acetate?
[(2E,3S,4R,5R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-yl] acetate has a molecular weight of 308.76 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,3S,4R,5R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-yl] acetate is sourced from PubChem (CID 100959959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).